ChemFOnt: Showing chemical card for 6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129936)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:10 UTC

Chemfont ID

CFc000129936

Molecule Identification

Common Name

6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on 6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₂₂O₁₅

Average Molecular Weight

514.392

Monoisotopic Molecular Weight

514.095870008

IUPAC Name

6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OC(C(OC(C)=O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C21H22O15/c1-8(22)33-17(20(32)36-21-14(27)12(25)13(26)15(35-21)18(28)29)16(19(30)31)34-11(24)7-4-9-2-5-10(23)6-3-9/h2-7,12-17,21,23,25-27H,1H3,(H,28,29)(H,30,31)/b7-4+

InChI Key

ODMHKDIMCIEUNX-QPJJXVBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
1-o-glucuronide
O-glucuronide
Coumaric acid ester
Glucuronic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Disaccharide
Styrene
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Hydroxy acid
Pyran
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149527)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.88 g/L	ALOGPS
logP	0.45	ALOGPS
logP	-0.61	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	243.65 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	109.21 m³·mol⁻¹	ChemAxon
Polarizability	46.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0149527

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129936)

MOL for CFc000129936 (6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000129936 (6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000129936 (6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000129936 (6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000129936 (6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000129936 (6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000129936 (6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000129936 (6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000129936 (6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000129936 (6-{[2-(acetyloxy)-3-carboxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)